Accurate determination of protein:ligand standard binding free energies from molecular dynamics simulations

Haohao Fu, Haochuan Chen, Marharyta Blazhynska, Emma Goulard Coderc de Lacam, Florence Szczepaniak, Anna Pavlova, Xueguang Shao, James C. Gumbart, François Dehez, Benoît Roux, Wensheng Cai, Christophe Chipot

Published: 2022-03-10 DOI: 10.1038/s41596-021-00676-1

protein:ligand binding

molecular dynamics

BFEE2

binding free energy

statistical mechanics

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Supplementary Figs. 1–14, Supplementary Protocols, Supplementary Tables 1–4 and Supplementary References.

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Accurate determination of protein:ligand standard binding free energies from molecular dynamics simulations

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